#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205243.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2205243_Fobs loop_ _publ_author_name 'Tirosh, Einat' 'Maman, Rozi' 'Goldberg, Israel' _publ_section_title ; Tris(biacetyl dihydrazone-\k^2^N,N')cadmium(II) bis(perchlorate) at 110K ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m541 _journal_page_last m542 _journal_volume 61 _journal_year 2005 _space_group_IT_number 165 _symmetry_space_group_name_Hall '-P 3 2"c' _symmetry_space_group_name_H-M 'P -3 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.5900 _cell_length_b 9.5900 _cell_length_c 15.2870 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7837 _[local]_cod_data_source_file ci6529Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound ga69' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.94 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'y, x, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-y, -x, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 0 5041.87 4481.45 200.11 o -1 2 0 19762.49 18937.10 758.45 o 0 2 0 485.24 513.70 16.40 o -1 3 0 10.60 -0.98 4.26 o 0 3 0 9756.23 8838.00 259.06 o -2 4 0 14999.08 13420.39 392.29 o -1 4 0 502.62 452.74 10.53 o 0 4 0 7978.03 7561.66 196.98 o -2 5 0 6387.00 6204.29 103.05 o -1 5 0 9475.14 9030.56 173.58 o 0 5 0 60.00 55.33 11.47 o -3 6 0 23557.88 23549.27 505.31 o -2 6 0 1489.00 1419.26 26.63 o -1 6 0 1774.49 1786.63 33.48 o 0 6 0 5471.19 5741.29 148.65 o -3 7 0 747.86 796.44 18.37 o -2 7 0 5574.74 5775.90 92.87 o -1 7 0 1184.73 1177.78 33.36 o 0 7 0 192.25 239.74 15.54 o -4 8 0 4173.45 4046.96 101.02 o -3 8 0 3.03 37.70 9.97 o -2 8 0 15.26 33.34 11.56 o -1 8 0 3631.51 3821.46 81.65 o 0 8 0 1016.51 987.38 55.77 o -4 9 0 226.76 190.33 34.81 o -3 9 0 5556.12 5553.87 136.45 o -2 9 0 1068.56 1113.70 38.93 o -1 9 0 850.08 900.57 40.21 o 0 9 0 1812.76 1948.22 104.12 o -5 10 0 3225.91 3327.42 163.01 o -4 10 0 376.80 350.60 22.93 o -3 10 0 715.59 768.47 32.05 o -2 10 0 2365.44 2487.61 88.63 o -1 10 0 481.23 471.63 38.46 o 0 10 0 86.68 134.99 44.50 o -5 11 0 637.99 682.64 53.61 o -4 11 0 1691.74 1775.95 80.37 o -3 11 0 306.23 261.83 27.53 o -2 11 0 167.18 141.42 53.10 o -1 11 0 1044.43 870.61 52.53 o -6 12 0 930.68 682.92 50.04 o -5 12 0 137.06 137.64 26.08 o -4 12 0 385.51 395.91 31.14 o -1 2 1 7185.31 6869.66 167.54 o -2 3 1 0.01 -1.54 4.52 o -1 3 1 1651.33 1672.14 41.04 o -3 4 1 153.66 171.87 12.67 o -2 4 1 0.59 -0.41 4.82 o -1 4 1 492.56 508.48 12.78 o -4 5 1 488.20 438.87 11.24 o -3 5 1 302.05 320.91 9.14 o -2 5 1 6.96 11.27 5.37 o -1 5 1 585.18 615.35 14.67 o -5 6 1 158.08 178.68 10.69 o -4 6 1 8.69 4.75 6.53 o -3 6 1 8.51 10.96 8.39 o -2 6 1 212.90 170.15 10.91 o -1 6 1 0.62 11.91 7.91 o -6 7 1 745.86 743.20 18.31 o -5 7 1 287.87 284.04 12.38 o -4 7 1 276.27 267.35 12.14 o -3 7 1 2.64 5.78 8.33 o -2 7 1 515.48 522.72 21.69 o -1 7 1 29.12 33.77 8.22 o -7 8 1 90.47 107.90 13.04 o -6 8 1 32.91 42.54 11.18 o -5 8 1 20.09 14.48 8.27 o -4 8 1 853.07 811.40 19.69 o -3 8 1 9.89 18.29 9.56 o -2 8 1 19.00 29.57 9.71 o -1 8 1 207.73 236.77 16.18 o -8 9 1 0.97 9.94 17.73 o -7 9 1 58.68 63.10 20.60 o -6 9 1 64.60 52.12 19.75 o -5 9 1 114.89 117.68 15.90 o -4 9 1 154.61 178.94 32.25 o -3 9 1 1.77 -9.62 13.81 o -2 9 1 18.86 36.27 19.62 o -1 9 1 12.88 41.99 28.47 o -9 10 1 56.32 65.72 54.45 o -8 10 1 5.41 -6.87 25.82 o -7 10 1 16.82 84.84 37.60 o -6 10 1 2.01 -3.40 17.29 o -5 10 1 72.40 69.90 17.30 o -4 10 1 70.12 66.67 18.15 o -3 10 1 106.50 130.79 43.84 o -2 10 1 0.39 -9.31 17.08 o -1 10 1 30.12 -26.13 29.06 o -10 11 1 1.62 13.27 35.69 o -9 11 1 5.16 6.75 24.42 o -8 11 1 1.11 19.66 21.87 o -7 11 1 78.23 59.62 19.88 o -6 11 1 61.63 72.27 25.18 o -5 11 1 4.84 36.38 20.08 o -4 11 1 0.23 11.81 18.69 o -3 11 1 24.89 58.11 29.95 o -2 11 1 2.61 18.48 23.16 o -1 11 1 0.98 15.78 25.30 o -8 12 1 0.42 6.84 24.29 o -7 12 1 17.82 21.11 42.93 o -6 12 1 0.30 27.17 20.82 o -5 12 1 29.59 28.68 46.67 o -4 12 1 78.50 111.74 23.10 o -1 1 2 27697.89 26004.09 1321.86 o 0 1 2 2934.65 2812.87 112.71 o -2 2 2 4.93 17.48 5.75 o -1 2 2 357.10 344.50 8.89 o -3 3 2 67.14 75.47 7.70 o -2 3 2 8447.85 7628.06 168.08 o -1 3 2 721.85 645.58 18.64 o 0 3 2 47934.49 47889.46 1982.93 o -4 4 2 5165.83 4599.47 109.28 o -3 4 2 3007.46 2892.20 55.51 o -2 4 2 2953.23 2819.74 61.33 o -1 4 2 16915.23 16461.69 309.31 o 0 4 2 601.35 521.66 17.07 o -5 5 2 4144.81 4032.11 86.01 o -4 5 2 3843.47 3786.86 62.78 o -3 5 2 4717.39 4432.58 78.08 o -2 5 2 86.05 78.77 6.67 o -1 5 2 2373.55 2438.68 45.64 o 0 5 2 6588.66 6499.14 146.85 o -6 6 2 3524.95 3631.80 121.04 o -5 6 2 10510.79 10599.54 344.80 o -4 6 2 2291.76 2187.30 36.28 o -3 6 2 1897.99 2068.59 38.79 o -2 6 2 7516.68 7267.25 118.65 o -1 6 2 3.72 7.89 7.58 o 0 6 2 2135.98 2082.40 53.29 o -7 7 2 2438.39 2514.07 65.57 o -6 7 2 857.46 915.69 27.26 o -5 7 2 845.40 868.56 20.28 o -4 7 2 8697.16 8794.34 140.92 o -3 7 2 474.10 479.87 16.64 o -2 7 2 743.89 724.20 17.10 o -1 7 2 4368.87 4604.51 90.24 o 0 7 2 1246.86 1260.09 44.76 o -8 8 2 681.21 606.47 37.39 o -7 8 2 420.00 416.28 21.52 o -6 8 2 3379.23 3480.12 67.69 o -5 8 2 45.27 47.71 10.17 o -4 8 2 77.55 109.47 17.60 o -3 8 2 7187.05 7238.67 127.02 o -2 8 2 1331.24 1322.05 28.14 o -1 8 2 1019.37 1112.76 30.36 o 0 8 2 2413.72 2370.97 100.07 o -9 9 2 1129.48 1218.16 78.25 o -8 9 2 2112.02 2196.35 118.33 o -7 9 2 622.61 653.09 27.42 o -6 9 2 1009.79 1006.49 75.52 o -5 9 2 4119.16 4242.06 112.35 o -4 9 2 677.65 678.27 26.65 o -3 9 2 1226.14 1264.49 39.92 o -2 9 2 2499.95 2675.34 72.92 o -1 9 2 751.75 764.50 85.58 o 0 9 2 46.29 63.05 45.24 o -10 10 2 1494.06 1484.85 101.69 o -9 10 2 423.81 402.10 37.48 o -8 10 2 978.91 1011.97 60.62 o -7 10 2 2471.82 2772.30 79.52 o -6 10 2 501.28 492.70 37.50 o -5 10 2 229.48 256.41 33.00 o -4 10 2 2226.88 2387.00 77.70 o -3 10 2 570.88 616.56 28.47 o -2 10 2 691.20 698.21 30.76 o -1 10 2 1211.73 1320.47 64.10 o 0 10 2 187.77 164.68 41.35 o -10 11 2 271.61 331.59 128.19 o -9 11 2 2082.33 1923.31 116.20 o -8 11 2 559.64 599.89 47.33 o -7 11 2 576.71 522.02 30.12 o -6 11 2 1386.88 1450.36 61.12 o -5 11 2 10.84 30.19 21.38 o -4 11 2 294.69 347.44 31.86 o -3 11 2 1538.00 1513.45 59.38 o -2 11 2 13.06 56.62 24.95 o -1 11 2 290.13 256.57 32.96 o -7 12 2 284.20 275.43 50.97 o -6 12 2 199.63 182.36 27.01 o -5 12 2 1007.96 939.32 44.18 o -1 2 3 533.89 516.84 13.12 o -2 3 3 263.78 281.91 9.82 o -1 3 3 823.08 761.40 18.22 o -3 4 3 633.86 682.64 14.80 o -2 4 3 162.72 196.69 7.18 o -1 4 3 37.39 51.27 10.34 o -4 5 3 343.91 318.88 9.85 o -3 5 3 9.27 17.30 6.05 o -2 5 3 4.57 -5.37 5.32 o -1 5 3 3086.28 3189.98 56.37 o -5 6 3 0.08 5.50 7.07 o -4 6 3 83.45 72.35 7.64 o -3 6 3 0.57 15.38 6.76 o -2 6 3 81.44 89.26 18.69 o -1 6 3 174.18 211.96 19.68 o -6 7 3 388.09 400.67 13.91 o -5 7 3 77.44 84.66 13.84 o -4 7 3 120.00 102.55 9.75 o -3 7 3 15.88 22.19 8.72 o -2 7 3 0.37 4.45 8.44 o -1 7 3 317.02 304.61 13.82 o -7 8 3 210.02 251.47 24.10 o -6 8 3 135.53 138.37 11.23 o -5 8 3 28.24 14.10 12.27 o -4 8 3 16.75 23.37 8.81 o -3 8 3 112.01 136.37 23.75 o -2 8 3 6.22 11.71 10.29 o -1 8 3 42.30 25.36 15.14 o -8 9 3 10.85 17.99 38.29 o -7 9 3 396.29 378.06 39.32 o -6 9 3 7.98 20.15 30.32 o -5 9 3 0.01 -9.47 38.57 o -4 9 3 0.00 5.02 14.60 o -3 9 3 0.01 26.33 26.72 o -2 9 3 119.17 138.13 18.21 o -1 9 3 38.78 52.90 30.14 o -9 10 3 79.17 60.49 29.27 o -8 10 3 56.71 51.63 17.96 o -7 10 3 95.25 86.53 18.41 o -6 10 3 67.49 97.73 29.87 o -5 10 3 2.56 6.10 16.21 o -4 10 3 0.39 -2.43 25.04 o -3 10 3 27.72 37.74 19.39 o -2 10 3 2.80 27.85 18.05 o -1 10 3 0.53 4.87 25.26 o -9 11 3 55.94 77.01 26.51 o -8 11 3 0.92 -9.38 24.30 o -7 11 3 4.33 18.18 21.03 o -6 11 3 6.24 41.34 22.08 o -5 11 3 6.91 13.19 23.67 o -4 11 3 30.33 38.85 33.66 o -3 11 3 18.86 20.17 21.93 o -2 11 3 9.89 16.73 21.65 o -7 12 3 32.28 30.11 25.66 o -6 12 3 7.04 10.44 23.72 o -5 12 3 0.52 -0.26 43.09 o -1 1 4 196.18 202.62 9.31 o 0 1 4 22835.96 21141.34 791.18 o -2 2 4 9623.45 8449.38 302.68 o -1 2 4 4014.50 3875.88 122.91 o 0 2 4 1482.19 1561.41 56.29 o -3 3 4 10463.86 10110.24 309.96 o -2 3 4 13039.56 13092.93 310.10 o -1 3 4 12768.29 11707.67 260.99 o 0 3 4 2884.45 3008.12 75.57 o -4 4 4 3456.04 3196.72 79.22 o -3 4 4 5293.47 5177.36 105.74 o -2 4 4 464.24 413.31 11.41 o -1 4 4 5220.11 5118.13 99.21 o 0 4 4 13412.67 13145.86 380.22 o -5 5 4 506.62 447.68 17.79 o -4 5 4 2196.32 2337.72 54.74 o -3 5 4 2099.37 2000.58 40.98 o -2 5 4 4265.19 4117.18 82.64 o -1 5 4 8.82 35.38 6.07 o 0 5 4 8362.33 8423.63 195.05 o -6 6 4 747.06 699.50 23.47 o -5 6 4 2137.85 2205.52 42.15 o -4 6 4 5839.97 5633.67 119.74 o -3 6 4 866.64 827.88 19.14 o -2 6 4 606.56 617.80 15.18 o -1 6 4 5616.79 5886.40 115.26 o 0 6 4 3493.46 3521.46 94.24 o -7 7 4 920.70 943.84 35.87 o -6 7 4 4284.93 4601.05 93.78 o -5 7 4 2228.36 2301.20 44.50 o -4 7 4 861.32 887.46 19.88 o -3 7 4 4535.61 4607.34 84.57 o -2 7 4 646.47 665.34 18.09 o -1 7 4 1100.09 1150.70 26.87 o 0 7 4 3963.94 4222.64 133.54 o -8 8 4 737.96 698.27 73.44 o -7 8 4 26.82 48.57 29.32 o -6 8 4 2016.62 1996.64 41.45 o -5 8 4 5528.81 5749.62 109.56 o -4 8 4 1832.65 1844.10 51.17 o -3 8 4 309.41 312.83 29.61 o -2 8 4 2145.29 2179.41 48.27 o -1 8 4 1192.02 1203.91 59.96 o 0 8 4 2218.78 2466.29 179.76 o -9 9 4 628.53 681.09 57.29 o -8 9 4 418.75 405.80 24.10 o -7 9 4 3322.74 3508.69 105.86 o -6 9 4 1183.97 1210.37 53.69 o -5 9 4 541.23 553.80 23.30 o -4 9 4 2740.88 2794.40 81.70 o -3 9 4 243.04 255.21 24.47 o -2 9 4 390.10 445.12 23.85 o -1 9 4 963.90 1008.15 46.66 o 0 9 4 329.68 356.51 45.85 o -10 10 4 803.00 802.49 66.83 o -9 10 4 1917.04 1931.50 97.54 o -8 10 4 130.01 100.22 19.01 o -7 10 4 239.18 258.33 21.36 o -6 10 4 2375.64 2505.72 175.09 o -5 10 4 581.26 590.96 36.12 o -4 10 4 293.57 316.47 26.97 o -3 10 4 2135.00 2250.21 69.04 o -2 10 4 611.94 601.28 32.59 o -1 10 4 393.42 404.55 65.69 o 0 10 4 726.26 816.44 77.41 o -9 11 4 610.62 594.33 45.36 o -8 11 4 100.81 92.93 24.45 o -7 11 4 307.45 313.91 27.53 o -6 11 4 451.02 440.57 28.02 o -5 11 4 554.22 500.14 70.14 o -4 11 4 154.12 144.94 29.04 o -3 11 4 989.48 885.34 39.44 o -2 11 4 1063.88 1111.19 51.60 o -1 2 5 499.56 486.66 13.29 o -2 3 5 319.81 289.37 9.44 o -1 3 5 22.23 39.50 9.09 o -3 4 5 818.03 956.84 21.38 o -2 4 5 932.65 1012.94 22.33 o -1 4 5 17.43 24.69 5.20 o -4 5 5 1.02 5.14 6.89 o -3 5 5 52.55 82.82 11.94 o -2 5 5 60.41 50.45 5.80 o -1 5 5 395.50 395.37 21.24 o -5 6 5 71.70 71.48 7.83 o -4 6 5 61.63 64.33 14.13 o -3 6 5 0.76 13.83 7.34 o -2 6 5 4.08 2.30 6.74 o -1 6 5 118.44 132.97 9.95 o -6 7 5 51.78 72.98 9.85 o -5 7 5 13.69 34.02 19.61 o -4 7 5 69.10 63.86 17.62 o -3 7 5 4.85 12.01 9.56 o -2 7 5 62.09 52.75 9.50 o -1 7 5 454.57 417.84 15.54 o -7 8 5 62.08 68.43 18.07 o -6 8 5 42.38 51.13 10.52 o -5 8 5 17.51 18.16 8.93 o -4 8 5 200.26 200.90 10.89 o -3 8 5 0.82 -2.05 26.04 o -2 8 5 183.13 163.74 13.25 o -1 8 5 17.26 69.66 38.89 o -8 9 5 30.20 67.43 21.67 o -7 9 5 150.15 159.82 19.66 o -6 9 5 7.59 57.88 16.18 o -5 9 5 59.22 59.62 19.20 o -4 9 5 0.10 -10.19 16.37 o -3 9 5 15.13 59.93 29.18 o -2 9 5 44.45 68.41 16.62 o -1 9 5 40.85 33.74 23.15 o -9 10 5 40.72 49.97 24.23 o -8 10 5 8.09 26.77 20.02 o -7 10 5 58.02 46.38 16.82 o -6 10 5 116.43 90.30 17.75 o -5 10 5 17.23 -2.91 19.50 o -4 10 5 13.24 -6.95 23.12 o -3 10 5 27.83 57.79 22.89 o -2 10 5 1.40 -8.58 18.77 o -1 10 5 127.93 100.56 36.72 o -9 11 5 0.53 -2.31 19.33 o -8 11 5 25.55 20.71 57.03 o -7 11 5 2.30 0.96 39.24 o -6 11 5 53.63 33.07 23.85 o -5 11 5 9.35 -2.70 22.32 o -4 11 5 0.51 50.61 31.05 o -3 11 5 0.92 -16.99 21.09 o -2 11 5 21.83 26.31 22.89 o -1 1 6 14205.80 14094.19 474.10 o 0 1 6 662.30 573.57 20.14 o -2 2 6 3.35 6.97 4.50 o -1 2 6 10130.18 9726.35 224.28 o 0 2 6 2092.46 2244.21 76.34 o -3 3 6 2595.92 2263.06 73.33 o -2 3 6 4853.30 4826.93 120.81 o -1 3 6 3787.90 3729.50 99.32 o 0 3 6 10077.41 9988.50 296.42 o -4 4 6 1363.45 1258.43 45.57 o -3 4 6 4263.14 4422.48 125.92 o -2 4 6 6631.96 6478.02 148.67 o -1 4 6 492.03 480.87 14.47 o 0 4 6 931.21 1056.81 34.17 o -5 5 6 875.09 805.13 26.51 o -4 5 6 1346.57 1317.69 30.27 o -3 5 6 6382.18 6152.17 175.10 o -2 5 6 2186.98 2246.66 51.52 o -1 5 6 7148.39 7095.00 145.08 o 0 5 6 654.01 745.96 24.87 o -6 6 6 3042.05 3171.67 78.92 o -5 6 6 1176.29 1149.25 28.63 o -4 6 6 1836.56 1958.21 36.89 o -3 6 6 6175.74 6329.09 105.74 o -2 6 6 1638.10 1708.19 33.09 o -1 6 6 387.83 400.16 22.91 o 0 6 6 3107.67 3305.91 110.10 o -7 7 6 961.12 996.93 39.81 o -6 7 6 870.50 856.22 20.43 o -5 7 6 3234.77 3391.10 61.35 o -4 7 6 1964.06 1927.83 36.48 o -3 7 6 548.45 550.56 15.63 o -2 7 6 2916.86 3143.11 61.87 o -1 7 6 890.96 896.57 21.80 o 0 7 6 2807.80 2751.28 123.72 o -8 8 6 1085.28 1263.40 79.68 o -7 8 6 3399.29 3435.47 95.15 o -6 8 6 1479.75 1487.35 38.83 o -5 8 6 12.14 0.11 9.62 o -4 8 6 3632.86 3819.75 70.89 o -3 8 6 2359.09 2214.97 46.90 o -2 8 6 207.23 226.07 16.72 o -1 8 6 1834.13 1873.98 64.03 o 0 8 6 3677.61 4338.77 192.28 o -9 9 6 2913.73 3166.42 252.32 o -8 9 6 435.22 404.64 31.53 o -7 9 6 338.82 354.05 22.68 o -6 9 6 961.46 1055.33 39.15 o -5 9 6 1143.34 1189.40 39.10 o -4 9 6 251.03 290.53 19.80 o -3 9 6 831.28 838.96 36.57 o -2 9 6 498.75 512.15 24.85 o -1 9 6 765.97 717.64 53.68 o 0 9 6 2079.85 2158.74 129.12 o -10 10 6 484.47 413.29 47.95 o -9 10 6 550.89 552.45 37.80 o -8 10 6 810.65 827.73 76.79 o -7 10 6 196.26 214.93 22.51 o -6 10 6 715.75 737.27 36.85 o -5 10 6 2442.62 2740.83 92.53 o -4 10 6 687.89 696.48 37.56 o -3 10 6 197.36 207.79 29.29 o -2 10 6 673.89 766.21 56.97 o -1 10 6 230.50 193.96 26.02 o 0 10 6 264.03 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